NPASS Natural Product

Natural Product: NPC470921

Natural Product ID:	NPC470921
Common Name:	Shinjulactone C
IUPAC Name:
Synonyms:	Shinjulactone C
Molecular Formula:	C20H22O7
Standard InCHIKey:	QUDGSOQXSJGXMH-ILQOJDIVSA-N
Standard InCHI:	InChI=1S/C20H22O7/c1-8-4-10(22)19(25)16(3)13-14(24)20(19,26)15(2)9-5-12(23)27-11(6-18(8,15)16)17(9,13)7-21/h4,9,11,13,21,25-26H,5-7H2,1-3H3/t9-,11+,13-,15?,16+,17+,18-,19+,20+/m0/s1
Canonical SMILES:	OC[C@]12[C@@H]3OC(=O)C[C@H]1C1([C@@]4(C3)[C@]3([C@@H]2C(=O)[C@@]1([C@@]3(O)C(=O)C=C4C)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO15443	Ailanthus altissima	Species	Simaroubaceae	Eukaryota				PMID[23290052]

Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	2
Others	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		IC50	>	50000	nM	11975502
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	10.1016/S0960-894X(01)80523-0
NPT65	Cell Line	HepG2	Homo sapiens	IC50	>	50000	nM	9322359

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC470921 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	185
0.1-0.2	988
0.2-0.3	3188
0.3-0.4	5811
0.4-0.5	9119
0.5-0.6	5145
0.6-0.7	4084
0.7-0.8	2183
0.8-0.85	169
0.85-0.9	16
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9068	High Similarity	NPC473255
0.8917	High Similarity	NPC473265
0.886	High Similarity	NPC194100
0.877	High Similarity	NPC470880
0.876	High Similarity	NPC473253
0.876	High Similarity	NPC470882
0.8621	High Similarity	NPC300051
0.8609	High Similarity	NPC280782
0.8571	High Similarity	NPC109973
0.8559	High Similarity	NPC275583
0.8559	High Similarity	NPC17772
0.8547	High Similarity	NPC207217
0.8534	High Similarity	NPC52634
0.8525	High Similarity	NPC174367
0.8525	High Similarity	NPC47113
0.8522	High Similarity	NPC171888
0.8522	High Similarity	NPC146945
0.8487	Intermediate Similarity	NPC473203
0.8475	Intermediate Similarity	NPC474654
0.8475	Intermediate Similarity	NPC287343
0.8475	Intermediate Similarity	NPC97908
0.8475	Intermediate Similarity	NPC470854
0.8475	Intermediate Similarity	NPC122033
0.8462	Intermediate Similarity	NPC243354
0.843	Intermediate Similarity	NPC222688
0.8417	Intermediate Similarity	NPC476961
0.8376	Intermediate Similarity	NPC7921
0.8376	Intermediate Similarity	NPC49451
0.8376	Intermediate Similarity	NPC208998
0.8362	Intermediate Similarity	NPC472003
0.8362	Intermediate Similarity	NPC34315
0.8347	Intermediate Similarity	NPC471999
0.8347	Intermediate Similarity	NPC472000
0.8333	Intermediate Similarity	NPC472933
0.8333	Intermediate Similarity	NPC165873
0.8333	Intermediate Similarity	NPC470777
0.8333	Intermediate Similarity	NPC220974
0.8319	Intermediate Similarity	NPC472934
0.8319	Intermediate Similarity	NPC474558
0.8305	Intermediate Similarity	NPC473898
0.8279	Intermediate Similarity	NPC269642
0.8276	Intermediate Similarity	NPC235077
0.8261	Intermediate Similarity	NPC277017
0.8261	Intermediate Similarity	NPC293850
0.8261	Intermediate Similarity	NPC469508
0.8261	Intermediate Similarity	NPC19412
0.8261	Intermediate Similarity	NPC154608
0.8261	Intermediate Similarity	NPC192813
0.8261	Intermediate Similarity	NPC94529
0.825	Intermediate Similarity	NPC204552
0.825	Intermediate Similarity	NPC297179
0.825	Intermediate Similarity	NPC329736
0.825	Intermediate Similarity	NPC251310
0.825	Intermediate Similarity	NPC188667
0.8246	Intermediate Similarity	NPC196528
0.824	Intermediate Similarity	NPC311534
0.8235	Intermediate Similarity	NPC251236
0.8235	Intermediate Similarity	NPC40632
0.8235	Intermediate Similarity	NPC96312
0.8235	Intermediate Similarity	NPC328374
0.8235	Intermediate Similarity	NPC49492
0.8235	Intermediate Similarity	NPC266728
0.823	Intermediate Similarity	NPC216114
0.823	Intermediate Similarity	NPC191892
0.822	Intermediate Similarity	NPC178981
0.822	Intermediate Similarity	NPC962
0.822	Intermediate Similarity	NPC194273
0.8205	Intermediate Similarity	NPC471243
0.8205	Intermediate Similarity	NPC43775
0.8205	Intermediate Similarity	NPC201992
0.8197	Intermediate Similarity	NPC102822
0.8197	Intermediate Similarity	NPC477046
0.819	Intermediate Similarity	NPC470615
0.819	Intermediate Similarity	NPC10064
0.819	Intermediate Similarity	NPC170221
0.8182	Intermediate Similarity	NPC476960
0.8182	Intermediate Similarity	NPC475041
0.8182	Intermediate Similarity	NPC61520
0.8182	Intermediate Similarity	NPC319570
0.8175	Intermediate Similarity	NPC231529
0.8174	Intermediate Similarity	NPC44063
0.8174	Intermediate Similarity	NPC202524
0.8174	Intermediate Similarity	NPC3316
0.8174	Intermediate Similarity	NPC59530
0.8174	Intermediate Similarity	NPC144854
0.8167	Intermediate Similarity	NPC470959
0.8167	Intermediate Similarity	NPC476965
0.8167	Intermediate Similarity	NPC472927
0.8167	Intermediate Similarity	NPC239273
0.8167	Intermediate Similarity	NPC471854
0.816	Intermediate Similarity	NPC287423
0.8158	Intermediate Similarity	NPC84928
0.8158	Intermediate Similarity	NPC98603
0.8158	Intermediate Similarity	NPC137657
0.8158	Intermediate Similarity	NPC471293
0.8151	Intermediate Similarity	NPC323821
0.8151	Intermediate Similarity	NPC143268
0.8151	Intermediate Similarity	NPC268238
0.8151	Intermediate Similarity	NPC45218
0.8151	Intermediate Similarity	NPC473798
0.8145	Intermediate Similarity	NPC8369
0.8145	Intermediate Similarity	NPC24651
0.8142	Intermediate Similarity	NPC22388
0.8136	Intermediate Similarity	NPC11252
0.8136	Intermediate Similarity	NPC289312
0.8136	Intermediate Similarity	NPC205534
0.8136	Intermediate Similarity	NPC40608
0.8136	Intermediate Similarity	NPC473352
0.8136	Intermediate Similarity	NPC71348
0.813	Intermediate Similarity	NPC313528
0.813	Intermediate Similarity	NPC312833
0.8125	Intermediate Similarity	NPC472972
0.8125	Intermediate Similarity	NPC83709
0.812	Intermediate Similarity	NPC197428
0.812	Intermediate Similarity	NPC6206
0.8115	Intermediate Similarity	NPC112038
0.8115	Intermediate Similarity	NPC472004
0.8115	Intermediate Similarity	NPC471406
0.811	Intermediate Similarity	NPC241935
0.811	Intermediate Similarity	NPC279478
0.8106	Intermediate Similarity	NPC473396
0.8103	Intermediate Similarity	NPC9013
0.8099	Intermediate Similarity	NPC257457
0.8099	Intermediate Similarity	NPC470776
0.8099	Intermediate Similarity	NPC311554
0.8099	Intermediate Similarity	NPC106644
0.8087	Intermediate Similarity	NPC102352
0.8087	Intermediate Similarity	NPC278628
0.8087	Intermediate Similarity	NPC181357
0.8087	Intermediate Similarity	NPC231530
0.8083	Intermediate Similarity	NPC152199
0.8083	Intermediate Similarity	NPC134869
0.8083	Intermediate Similarity	NPC235539
0.8083	Intermediate Similarity	NPC270929
0.8083	Intermediate Similarity	NPC16081
0.8083	Intermediate Similarity	NPC173686
0.8083	Intermediate Similarity	NPC270958
0.8083	Intermediate Similarity	NPC54739
0.807	Intermediate Similarity	NPC140723
0.807	Intermediate Similarity	NPC159442
0.807	Intermediate Similarity	NPC117185
0.8067	Intermediate Similarity	NPC202889
0.8067	Intermediate Similarity	NPC250109
0.8067	Intermediate Similarity	NPC51978
0.8065	Intermediate Similarity	NPC67251
0.8065	Intermediate Similarity	NPC105926
0.8065	Intermediate Similarity	NPC265557
0.8065	Intermediate Similarity	NPC11895
0.8065	Intermediate Similarity	NPC18945
0.8065	Intermediate Similarity	NPC469789
0.8065	Intermediate Similarity	NPC120724
0.8065	Intermediate Similarity	NPC204812
0.8065	Intermediate Similarity	NPC91693
0.8051	Intermediate Similarity	NPC472928
0.8049	Intermediate Similarity	NPC472001
0.8049	Intermediate Similarity	NPC46570
0.8047	Intermediate Similarity	NPC34963
0.8047	Intermediate Similarity	NPC471855
0.8034	Intermediate Similarity	NPC153239
0.8034	Intermediate Similarity	NPC2766
0.8034	Intermediate Similarity	NPC304495
0.8033	Intermediate Similarity	NPC469488
0.8033	Intermediate Similarity	NPC268958
0.8031	Intermediate Similarity	NPC35109
0.8017	Intermediate Similarity	NPC176513
0.8017	Intermediate Similarity	NPC470775
0.8017	Intermediate Similarity	NPC470171
0.8017	Intermediate Similarity	NPC218970
0.8016	Intermediate Similarity	NPC305496
0.8	Intermediate Similarity	NPC476729
0.8	Intermediate Similarity	NPC172154
0.8	Intermediate Similarity	NPC18547
0.8	Intermediate Similarity	NPC117712
0.8	Intermediate Similarity	NPC32868
0.8	Intermediate Similarity	NPC241456
0.8	Intermediate Similarity	NPC470953
0.8	Intermediate Similarity	NPC474906
0.8	Intermediate Similarity	NPC202793
0.8	Intermediate Similarity	NPC326542
0.8	Intermediate Similarity	NPC475194
0.8	Intermediate Similarity	NPC13385
0.8	Intermediate Similarity	NPC96268
0.8	Intermediate Similarity	NPC471398
0.8	Intermediate Similarity	NPC29705
0.8	Intermediate Similarity	NPC178289
0.8	Intermediate Similarity	NPC81736
0.7984	Intermediate Similarity	NPC170538
0.7984	Intermediate Similarity	NPC65858
0.7984	Intermediate Similarity	NPC58029
0.7984	Intermediate Similarity	NPC469673
0.7984	Intermediate Similarity	NPC107493
0.7983	Intermediate Similarity	NPC193948
0.7983	Intermediate Similarity	NPC207251
0.7983	Intermediate Similarity	NPC474516
0.7983	Intermediate Similarity	NPC126691
0.7969	Intermediate Similarity	NPC196921
0.7969	Intermediate Similarity	NPC173347
0.7969	Intermediate Similarity	NPC220757
0.7967	Intermediate Similarity	NPC79579
0.7967	Intermediate Similarity	NPC476962

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC470921 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	188
0.1-0.2	1505
0.2-0.3	3828
0.3-0.4	2350
0.4-0.5	771
0.5-0.6	244
0.6-0.7	122
0.7-0.8	121
0.8-0.85	31
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8571	High Similarity	NPD6319	Approved
0.8421	Intermediate Similarity	NPD7320	Approved
0.8348	Intermediate Similarity	NPD6372	Approved
0.8348	Intermediate Similarity	NPD6373	Approved
0.8306	Intermediate Similarity	NPD7078	Approved
0.8293	Intermediate Similarity	NPD7492	Approved
0.8276	Intermediate Similarity	NPD4634	Approved
0.8264	Intermediate Similarity	NPD6059	Approved
0.8264	Intermediate Similarity	NPD6054	Approved
0.8246	Intermediate Similarity	NPD5739	Approved
0.8246	Intermediate Similarity	NPD6675	Approved
0.8246	Intermediate Similarity	NPD7128	Approved
0.8246	Intermediate Similarity	NPD6402	Approved
0.824	Intermediate Similarity	NPD7736	Approved
0.8226	Intermediate Similarity	NPD6616	Approved
0.822	Intermediate Similarity	NPD4632	Approved
0.8205	Intermediate Similarity	NPD6649	Approved
0.8205	Intermediate Similarity	NPD6650	Approved
0.8197	Intermediate Similarity	NPD6015	Approved
0.8197	Intermediate Similarity	NPD6016	Approved
0.8174	Intermediate Similarity	NPD5697	Approved
0.8174	Intermediate Similarity	NPD5701	Approved
0.816	Intermediate Similarity	NPD8293	Discontinued
0.813	Intermediate Similarity	NPD5988	Approved
0.813	Intermediate Similarity	NPD6370	Approved
0.8103	Intermediate Similarity	NPD6881	Approved
0.8103	Intermediate Similarity	NPD6899	Approved
0.8087	Intermediate Similarity	NPD6008	Approved
0.8036	Intermediate Similarity	NPD5696	Approved
0.8034	Intermediate Similarity	NPD6014	Approved
0.8034	Intermediate Similarity	NPD6012	Approved
0.8034	Intermediate Similarity	NPD6013	Approved
0.7983	Intermediate Similarity	NPD8297	Approved
0.7966	Intermediate Similarity	NPD7102	Approved
0.7966	Intermediate Similarity	NPD6883	Approved
0.7966	Intermediate Similarity	NPD7290	Approved
0.7949	Intermediate Similarity	NPD6011	Approved
0.7946	Intermediate Similarity	NPD4755	Approved
0.7899	Intermediate Similarity	NPD8130	Phase 1
0.7899	Intermediate Similarity	NPD6847	Approved
0.7899	Intermediate Similarity	NPD6869	Approved
0.7899	Intermediate Similarity	NPD6617	Approved
0.7869	Intermediate Similarity	NPD6009	Approved
0.7833	Intermediate Similarity	NPD6882	Approved
0.7807	Intermediate Similarity	NPD4700	Approved
0.7807	Intermediate Similarity	NPD5285	Approved
0.7807	Intermediate Similarity	NPD5286	Approved
0.7807	Intermediate Similarity	NPD4696	Approved
0.7788	Intermediate Similarity	NPD6084	Phase 2
0.7788	Intermediate Similarity	NPD6083	Phase 2
0.776	Intermediate Similarity	NPD5983	Phase 2
0.7752	Intermediate Similarity	NPD7319	Approved
0.775	Intermediate Similarity	NPD6401	Clinical (unspecified phase)
0.7724	Intermediate Similarity	NPD7115	Discovery
0.7699	Intermediate Similarity	NPD4697	Phase 3
0.7674	Intermediate Similarity	NPD6033	Approved
0.7672	Intermediate Similarity	NPD5211	Phase 2
0.7672	Intermediate Similarity	NPD5225	Approved
0.7672	Intermediate Similarity	NPD5226	Approved
0.7672	Intermediate Similarity	NPD4633	Approved
0.7672	Intermediate Similarity	NPD5224	Approved
0.7656	Intermediate Similarity	NPD7507	Approved
0.7642	Intermediate Similarity	NPD6274	Approved
0.7638	Intermediate Similarity	NPD8328	Phase 3
0.7638	Intermediate Similarity	NPD7604	Phase 2
0.7611	Intermediate Similarity	NPD4629	Approved
0.7611	Intermediate Similarity	NPD5695	Phase 3
0.7611	Intermediate Similarity	NPD5210	Approved
0.7607	Intermediate Similarity	NPD5174	Approved
0.7607	Intermediate Similarity	NPD5175	Approved
0.7586	Intermediate Similarity	NPD5223	Approved
0.7563	Intermediate Similarity	NPD6412	Phase 2
0.7542	Intermediate Similarity	NPD5141	Approved
0.7519	Intermediate Similarity	NPD6336	Discontinued
0.748	Intermediate Similarity	NPD6291	Clinical (unspecified phase)
0.7479	Intermediate Similarity	NPD4768	Approved
0.7479	Intermediate Similarity	NPD4767	Approved
0.7477	Intermediate Similarity	NPD4753	Phase 2
0.746	Intermediate Similarity	NPD7101	Approved
0.746	Intermediate Similarity	NPD7100	Approved
0.7458	Intermediate Similarity	NPD4754	Approved
0.744	Intermediate Similarity	NPD6317	Approved
0.7434	Intermediate Similarity	NPD6399	Phase 3
0.7391	Intermediate Similarity	NPD5222	Approved
0.7391	Intermediate Similarity	NPD5221	Approved
0.7391	Intermediate Similarity	NPD5220	Clinical (unspecified phase)
0.7381	Intermediate Similarity	NPD6335	Approved
0.7381	Intermediate Similarity	NPD6314	Approved
0.7381	Intermediate Similarity	NPD6313	Approved
0.7355	Intermediate Similarity	NPD5128	Approved
0.7355	Intermediate Similarity	NPD4730	Approved
0.7355	Intermediate Similarity	NPD4729	Approved
0.7355	Intermediate Similarity	NPD5345	Clinical (unspecified phase)
0.7344	Intermediate Similarity	NPD6908	Approved
0.7344	Intermediate Similarity	NPD6909	Approved
0.7328	Intermediate Similarity	NPD5173	Approved
0.7321	Intermediate Similarity	NPD5328	Approved
0.7304	Intermediate Similarity	NPD6356	Clinical (unspecified phase)
0.7302	Intermediate Similarity	NPD8295	Clinical (unspecified phase)
0.7281	Intermediate Similarity	NPD4202	Approved
0.7265	Intermediate Similarity	NPD7638	Approved
0.7258	Intermediate Similarity	NPD6053	Discontinued
0.7236	Intermediate Similarity	NPD5251	Approved
0.7236	Intermediate Similarity	NPD5250	Approved
0.7236	Intermediate Similarity	NPD5247	Approved
0.7236	Intermediate Similarity	NPD5249	Phase 3
0.7236	Intermediate Similarity	NPD5248	Approved
0.7232	Intermediate Similarity	NPD6903	Approved
0.7207	Intermediate Similarity	NPD3618	Phase 1
0.7203	Intermediate Similarity	NPD7640	Approved
0.7203	Intermediate Similarity	NPD7639	Approved
0.7193	Intermediate Similarity	NPD6079	Approved
0.7179	Intermediate Similarity	NPD7902	Approved
0.7177	Intermediate Similarity	NPD5215	Approved
0.7177	Intermediate Similarity	NPD5217	Approved
0.7177	Intermediate Similarity	NPD5216	Approved
0.7168	Intermediate Similarity	NPD6673	Approved
0.7168	Intermediate Similarity	NPD6904	Approved
0.7168	Intermediate Similarity	NPD6080	Approved
0.7109	Intermediate Similarity	NPD7327	Approved
0.7109	Intermediate Similarity	NPD7328	Approved
0.7097	Intermediate Similarity	NPD5169	Approved
0.7097	Intermediate Similarity	NPD5134	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD5135	Approved
0.7087	Intermediate Similarity	NPD6868	Approved
0.708	Intermediate Similarity	NPD5737	Approved
0.708	Intermediate Similarity	NPD6672	Approved
0.708	Intermediate Similarity	NPD7513	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD8033	Approved
0.7069	Intermediate Similarity	NPD7748	Approved
0.7069	Intermediate Similarity	NPD6001	Approved
0.7054	Intermediate Similarity	NPD3574	Clinical (unspecified phase)
0.7054	Intermediate Similarity	NPD7521	Approved
0.7054	Intermediate Similarity	NPD7334	Approved
0.7054	Intermediate Similarity	NPD7516	Approved
0.7054	Intermediate Similarity	NPD4522	Approved
0.7054	Intermediate Similarity	NPD5330	Approved
0.7054	Intermediate Similarity	NPD6409	Approved
0.7054	Intermediate Similarity	NPD7146	Approved
0.7054	Intermediate Similarity	NPD6684	Approved
0.705	Intermediate Similarity	NPD6334	Approved
0.705	Intermediate Similarity	NPD6333	Approved
0.7043	Intermediate Similarity	NPD7515	Phase 2
0.7043	Intermediate Similarity	NPD5693	Phase 1
0.704	Intermediate Similarity	NPD5127	Approved
0.7037	Intermediate Similarity	NPD5956	Approved
0.7027	Intermediate Similarity	NPD3133	Approved
0.7027	Intermediate Similarity	NPD4197	Approved
0.7027	Intermediate Similarity	NPD3666	Approved
0.7027	Intermediate Similarity	NPD3665	Phase 1
0.7016	Intermediate Similarity	NPD8132	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD8377	Approved
0.7	Intermediate Similarity	NPD8294	Approved
0.6991	Remote Similarity	NPD3573	Approved
0.6975	Remote Similarity	NPD4225	Approved
0.6964	Remote Similarity	NPD5329	Approved
0.6957	Remote Similarity	NPD5692	Phase 3
0.6947	Remote Similarity	NPD8378	Approved
0.6947	Remote Similarity	NPD8335	Approved
0.6947	Remote Similarity	NPD8380	Approved
0.6947	Remote Similarity	NPD8379	Approved
0.6947	Remote Similarity	NPD8296	Approved
0.6923	Remote Similarity	NPD7901	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD7900	Approved
0.6923	Remote Similarity	NPD5282	Discontinued
0.6903	Remote Similarity	NPD6098	Approved
0.6897	Remote Similarity	NPD6050	Approved
0.6897	Remote Similarity	NPD8034	Phase 2
0.6897	Remote Similarity	NPD5284	Approved
0.6897	Remote Similarity	NPD6411	Approved
0.6897	Remote Similarity	NPD8035	Phase 2
0.6897	Remote Similarity	NPD5281	Approved
0.6897	Remote Similarity	NPD5694	Approved
0.688	Remote Similarity	NPD4061	Clinical (unspecified phase)
0.6875	Remote Similarity	NPD4786	Approved
0.6875	Remote Similarity	NPD5167	Approved
0.6847	Remote Similarity	NPD4223	Phase 3
0.6847	Remote Similarity	NPD4221	Approved
0.6847	Remote Similarity	NPD3667	Approved
0.6842	Remote Similarity	NPD6067	Discontinued
0.6825	Remote Similarity	NPD5955	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD7503	Approved
0.681	Remote Similarity	NPD5207	Approved
0.68	Remote Similarity	NPD5168	Approved
0.6783	Remote Similarity	NPD5208	Approved
0.6754	Remote Similarity	NPD5279	Phase 3
0.6754	Remote Similarity	NPD5280	Approved
0.6754	Remote Similarity	NPD4694	Approved
0.6754	Remote Similarity	NPD5690	Phase 2
0.6739	Remote Similarity	NPD7260	Phase 2
0.6724	Remote Similarity	NPD6101	Approved
0.6724	Remote Similarity	NPD5764	Clinical (unspecified phase)
0.672	Remote Similarity	NPD7899	Clinical (unspecified phase)
0.672	Remote Similarity	NPD6614	Approved
0.6693	Remote Similarity	NPD6371	Approved
0.6692	Remote Similarity	NPD6921	Approved
0.6667	Remote Similarity	NPD7520	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6686	Approved
0.6667	Remote Similarity	NPD7632	Discontinued
0.6667	Remote Similarity	NPD8133	Approved

Structure

NPC470921 OpenBabel07101719122D 27 32 0 0 1 0 0 0 0 0999 V2000 -0.9567 -2.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9718 0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 -2.4377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1972 -1.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1818 -0.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -1.7325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2801 -0.4301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6357 -1.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 -0.6004 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0739 -0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -0.4045 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4349 -0.9891 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7006 -1.2135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1614 -1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 -1.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 0.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 -0.3399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 9 15 1 6 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 10 22 2 0 0 0 0 11 17 1 6 0 0 0 11 27 1 0 0 0 0 12 23 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 1 0 0 0 13 17 1 0 0 0 0 14 20 1 0 0 0 0 14 24 2 0 0 0 0 15 18 1 0 0 0 0 16 18 1 1 0 0 0 17 7 1 1 0 0 0 18 6 1 6 0 0 0 19 16 1 6 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 15 1 1 0 0 0 20 26 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL2314662
ZINC

Physicochemical Properties

Molecular Weight:	374.14
ALogP:	-2.1743
MLogP:	2.89
XLogP:	-1.228
# Rotatable Bonds:	7
Polar Surface Area:	121.13
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	27

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